Structure database (LMSD)

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LM IDLMFA07050003
Common Namecis-vaccenoyl CoA
Systematic NameR-(11Z-octadecenoyl) CoA
Synonyms-
Exact Mass
1031.3605 (neutral)    Calculate m/z:
FormulaC39H68N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID9543677
HMDB IDHMDB06521
SWISSLIPIDS IDSLM:000000676
InChIKeyHEJOXXLSCAQQGQ-NCBZKLCESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23
-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(
62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32
-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44
)(H2,52,53,54)/b10-9-/t28-,32?,33+,34+,38-/m1/s1
SMILES[H][C@@](C(COP(O)(OP(O)(=O)OC[C@@H]1[C@@H](C([C@@H](O1)N1C=NC2C(=NC=NC1=2)N)O)OP
(O)(O)=O)=O)(C)C)(C(=O)N(CCC(=O)N(CCSC(CCCCCCCCC/C=C\CCCCCC)=O)[H])[H])O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms67Rings3Aromatic Rings2Rotatable Bonds35
 van der Waals
Molecular Volume
907.69Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP7.95Molar
Refractivity
250.50